1-[3-(2-nitrophenoxy)butyl]imidazole

C13H15N3O3 — CID 46228406

IUPAC1-[3-(2-nitrophenoxy)butyl]imidazole
SMILESCC(CCn1ccnc1)Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O3/c1-11(6-8-15-9-7-14-10-15)19-13-5-3-2-4-12(13)16(17)18/h2-5,7,9-11H,6,8H2,1H3
InChIKeyOJZRGBAMKHBBQP-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.65
Rot. Bonds6

About 1-[3-(2-nitrophenoxy)butyl]imidazole

1-[3-(2-nitrophenoxy)butyl]imidazole (PubChem CID 46228406) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 1-[3-(2-nitrophenoxy)butyl]imidazole.

Molecular Properties

Compound Name1-[3-(2-nitrophenoxy)butyl]imidazole
PubChem CID46228406
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name1-[3-(2-nitrophenoxy)butyl]imidazole
SMILESCC(CCn1ccnc1)Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O3/c1-11(6-8-15-9-7-14-10-15)19-13-5-3-2-4-12(13)16(17)18/h2-5,7,9-11H,6,8H2,1H3
InChIKeyOJZRGBAMKHBBQP-UHFFFAOYSA-N
XLogP2.65
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-nitrophenoxy)butyl]imidazole?
The IUPAC name of 1-[3-(2-nitrophenoxy)butyl]imidazole (CID 46228406) is 1-[3-(2-nitrophenoxy)butyl]imidazole.
What is the SMILES notation for 1-[3-(2-nitrophenoxy)butyl]imidazole?
The canonical SMILES for 1-[3-(2-nitrophenoxy)butyl]imidazole is CC(CCn1ccnc1)Oc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[3-(2-nitrophenoxy)butyl]imidazole?
The InChIKey is OJZRGBAMKHBBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-11(6-8-15-9-7-14-10-15)19-13-5-3-2-4-12(13)16(17)18/h2-5,7,9-11H,6,8H2,1H3.
What are the key properties of 1-[3-(2-nitrophenoxy)butyl]imidazole?
1-[3-(2-nitrophenoxy)butyl]imidazole has a molecular weight of 261.28 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-nitrophenoxy)butyl]imidazole is sourced from PubChem (CID 46228406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).